Banned By Gaussian

Brief
"Guidelines for Theoretical Calculations" can be found in
the ACS journals where editorial policies are discussed, e.g., the first
issue of the year of J. Phys. Chem. A, etc. The detailed guidelines
are outlined in the following articles:

The
second paper is the most relevant. In the abstract it says: "For
the publication of research results, the chemical sciences community
has had a long history of requiring authors to provide sufficient data
so that their research results and procedures can be (1) understood,
(2) critically evaluated, and (3) replicated by other competent scientists.
The emergence of computational chemistry as a distinct area of research
presents new challenges in defining criteria to meet these obligations.
While much of the long-standing paradigm for experimental chemistry
can be directly transferred to computational chemistry, some differences
are apparent. A computational study does not give a product for which
one can measure physical properties, nor are percent yields and recoveries
available to demonstrate experimental success. Nonetheless, it is imperative
that computational results be able to withstand the same scientific
scrutiny as experimental ones."

And
among the conclusions are:

2.
"Reproducibility of computations should be a defining goal in reporting
computational results. Sufficient technical details should be provided
to allow a reader to reproduce the results of any calculations. Note
that strict reproducibility of computations may be precluded by differences
among computers (e.g., differences in operating systems, host-based
algorithms, machine precision, etc.), software (e.g., installation procedures
and programming modifications), and applications (e.g., for probabilistic
methods such as Monte Carlo calculations)."

and

5.
"An adequate specification of the computer program used to carry
out the calculations is essential. If the calculations were carried
out with commercially available software, the investigator must list
the source, version number, and force field employed. Any program modifications
and any differences from the published version (including changes in
parameters) must be fully described or available to other investigators
upon request. Changes in parameters, program options (e.g., dielectric
constant, nonbonded cutoffs, etc.) affecting reproducibility of the
calculation, and program constraints must be fully described in the
article. If the program is not available, commercially or otherwise,
the authors must specify sufficient detail that the calculation could
be reproduced."